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Molecule
Methallyl Acetate
CAS: 820-71-3 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 820-71-3
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
820-71-3
SMILES
C=C(C)COC(C)=O
InChI Key
IVKYUXHYUAMPMT-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3
Names and Synonyms
- Methallyl Acetate Synonym
- 2-Propen-1-ol, 2-methyl-, 1-acetate Synonym
- 2-Propen-1-ol, 2-methyl-, acetate Synonym
- β-Methallyl acetate Synonym
- 2-Methylallyl acetate Synonym
- 1-Acetoxy-2-methyl-2-propene Synonym
- Methallyl acetate Synonym
- 3-Acetoxy-2-methylprop-1-ene Synonym
- 2-Methyl-2-propen-1-ol acetate Synonym
- Acetic acid 2-methyl-2-propenyl ester Synonym
- 2-Methyl-2-propenyl acetate Synonym
- Acetic acid methallyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999998 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Boiling Point | 124 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(=C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IVKYUXHYUAMPMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methallyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1256 | RDKit |
| Molar Refractivity | 31.44699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 114.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
